N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine

C12H12N4SSe — CID 43716043

IUPACN-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCc1nc(C(C)Nc2cccc3n[se]nc23)cs1
InChIInChI=1S/C12H12N4SSe/c1-7(11-6-17-8(2)14-11)13-9-4-3-5-10-12(9)16-18-15-10/h3-7,13H,1-2H3
InChIKeyYOPDRPANRIHDEK-UHFFFAOYSA-N
MW323.28 g/mol
LogP2.62
Rot. Bonds3

About N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine

N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine (PubChem CID 43716043) has the molecular formula C12H12N4SSe and a molecular weight of 323.28 g/mol. Its IUPAC name is N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound NameN-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine
PubChem CID43716043
Molecular FormulaC12H12N4SSe
Molecular Weight323.28 g/mol
Exact Mass323.99
IUPAC NameN-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCc1nc(C(C)Nc2cccc3n[se]nc23)cs1
InChIInChI=1S/C12H12N4SSe/c1-7(11-6-17-8(2)14-11)13-9-4-3-5-10-12(9)16-18-15-10/h3-7,13H,1-2H3
InChIKeyYOPDRPANRIHDEK-UHFFFAOYSA-N
XLogP2.62
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-methylphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
CID 43715970
2-methylsulfanyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 43683530
3-bromo-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]quinolin-8-amine
CID 116783492
4-[1-(2,1,3-benzoselenadiazol-4-ylamino)ethyl]phenol
CID 43715966
2-tert-butyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 43682979
N-[1-(3-chlorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
CID 43715919
N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
CID 43784897
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-thiophen-2-ylaniline
CID 43724564
2-N,2-N-dimethyl-3-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyridine-2,3-diamine
CID 43707985
8-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]quinolin-5-amine
CID 43731624
N-(2-methyl-1-phenylpropyl)-2,1,3-benzoselenadiazol-4-amine
CID 43784901
N-[1-(4-ethoxyphenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
CID 43715912

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine (CID 43716043) is N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine is Cc1nc(C(C)Nc2cccc3n[se]nc23)cs1.
What is the InChIKey of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
The InChIKey is YOPDRPANRIHDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4SSe/c1-7(11-6-17-8(2)14-11)13-9-4-3-5-10-12(9)16-18-15-10/h3-7,13H,1-2H3.
What are the key properties of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine has a molecular weight of 323.28 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 43716043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).